CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
659,343
|
CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccco3)c2CO1
|
659,347
|
N#Cc1c(N)sc(=S)c2c1CCCCC2
|
659,356
|
Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1
|
659,384
|
N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1
|
659,388
|
CCc1ccc2c(c1)C(C)=CC(C)(C)N2
|
659,389
|
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2Cc1ccccc1Cl
|
659,394
|
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1
|
659,397
|
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
|
659,402
|
O=C(O)c1cc2cccc(S(=O)(=O)N3CCOCC3)c2cc1O
|
659,403
|
CC1(C)Cc2c(C#N)c(NCCc3ccccc3)nc(-c3ccco3)c2CO1
|
659,404
|
O=C1OC2CCC1(c1ccccc1)C2
|
659,413
|
O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23
|
659,423
|
CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2O)c1C
|
659,425
|
COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
|
659,436
|
CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
|
659,439
|
CC1(C)Cc2c(C#N)c(NCC3CCCO3)nc(-c3ccco3)c2CO1
|
659,450
|
Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1
|
659,454
|
CCC12CN3CC(CC)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O
|
659,456
|
COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
|
659,460
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
|
659,470
|
CCN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
|
659,475
|
COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
|
659,478
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1
|
659,479
|
C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
|
659,480
|
CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC
|
659,481
|
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1
|
659,482
|
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1
|
659,494
|
CC1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC1
|
659,498
|
CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1
|
659,500
|
O=C1c2cccc3cccc(c23)C(=O)N1c1nncs1
|
659,503
|
Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F
|
659,507
|
O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1O
|
659,512
|
N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1
|
659,513
|
CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
|
659,514
|
Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C
|
659,515
|
CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
|
659,525
|
COCCCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
|
659,542
|
COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12
|
659,543
|
COc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1
|
659,547
|
COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
|
659,552
|
COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1
|
659,572
|
CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O
|
659,575
|
CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1
|
659,579
|
Cc1cc(NCCCN)nc(-c2ccccc2O)n1
|
659,602
|
CCOC(=O)N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1
|
659,605
|
CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1
|
659,606
|
O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
|
659,607
|
CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
|
659,624
|
CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1
|
659,626
|
CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
|
659,631
|
CCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O
|
659,633
|
COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
|
659,644
|
CCN(CC)c1nc(C#N)cc(-c2ccc(OC)cc2)n1
|
659,648
|
COc1ccc2c(c1)n([O-])c1c([n+]2=O)CCC1
|
659,653
|
O=S(=O)(NCc1cccnc1)c1cccc2nsnc12
|
659,656
|
CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC(C)O1
|
659,669
|
CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
|
659,671
|
CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
|
659,672
|
Cc1ccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1
|
659,673
|
CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
|
659,675
|
Cc1c(/N=C/c2c(O)n(CCc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
|
659,679
|
Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12
|
659,682
|
N#CC1(C#N)C2=C(CCCC2)NC(c2ccccc2)C1(C#N)C#N
|
659,683
|
CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
|
659,689
|
CC(C)CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
|
659,691
|
CC1(C)Cc2[nH]c(=O)c(C#N)cc2CS1
|
659,705
|
COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
|
659,722
|
COC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-]
|
659,723
|
COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
659,725
|
O=c1[nH]c2ccccc2nc1Cc1ccccc1
|
659,727
|
O=C(c1cc(N2CCCCC2)nc2ccccc12)N1CCOCC1
|
659,745
|
CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
659,747
|
N#CC12C(N)=NC3(OCCO3)C1(C#N)C1=C(CCC1)NC2c1ccccc1
|
659,749
|
CC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F
|
659,752
|
Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
|
659,760
|
CC(=O)c1c(C)n([O-])c2cc(C)ccc2[n+]1=O
|
659,766
|
Cc1csc(NC(=O)c2ccccc2O)n1
|
659,774
|
CCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O
|
659,777
|
CC1=CC2(C#N)C3(N=C(N)C2(C#N)C(c2ccccc2)N1)OCCO3
|
659,778
|
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
|
659,782
|
O=C(Nc1ccccc1)c1cc(N2CCOCC2)nc2ccccc12
|
659,784
|
CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O
|
659,785
|
Nc1nonc1-c1noc(-c2ccccc2)n1
|
659,787
|
COC(=O)c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)o1
|
659,790
|
Cc1cccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)c1
|
659,802
|
CCCCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O
|
659,803
|
Cc1cc(C(=O)OCCO)c(C#N)c(N)n1
|
659,804
|
CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1
|
659,806
|
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
|
659,807
|
CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
659,811
|
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1
|
659,818
|
O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
|
659,819
|
CCCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
|
659,825
|
N#Cc1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12
|
659,844
|
CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
|
659,846
|
Cc1c(/N=C/c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C
|
659,849
|
Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1
|
659,853
|
CCOC(=O)CSC1=C(C#N)C(c2ccccc2C)C2=C(CCCC2=O)N1
|
659,856
|
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1
|
659,858
|
COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C
|
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